4-[[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid

C17H24N4O8 — CID 14620659

IUPAC4-[[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid
SMILESCC(C(C)N1CC(=O)N(COC(=O)CCC(=O)O)C(=O)C1)N1CC(=O)NC(=O)C1
InChIInChI=1S/C17H24N4O8/c1-10(19-5-12(22)18-13(23)6-19)11(2)20-7-14(24)21(15(25)8-20)9-29-17(28)4-3-16(26)27/h10-11H,3-9H2,1-2H3,(H,26,27)(H,18,22,23)
InChIKeySWUMZLOXPSAYIC-UHFFFAOYSA-N
MW412.40 g/mol
LogP-2.24
Rot. Bonds8

About 4-[[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid

4-[[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid (PubChem CID 14620659) has the molecular formula C17H24N4O8 and a molecular weight of 412.40 g/mol. Its IUPAC name is 4-[[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid
PubChem CID14620659
Molecular FormulaC17H24N4O8
Molecular Weight412.40 g/mol
Exact Mass412.16
IUPAC Name4-[[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid
SMILESCC(C(C)N1CC(=O)N(COC(=O)CCC(=O)O)C(=O)C1)N1CC(=O)NC(=O)C1
InChIInChI=1S/C17H24N4O8/c1-10(19-5-12(22)18-13(23)6-19)11(2)20-7-14(24)21(15(25)8-20)9-29-17(28)4-3-16(26)27/h10-11H,3-9H2,1-2H3,(H,26,27)(H,18,22,23)
InChIKeySWUMZLOXPSAYIC-UHFFFAOYSA-N
XLogP-2.24
TPSA153.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 5-2.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid (CID 14620659) is 4-[[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid is CC(C(C)N1CC(=O)N(COC(=O)CCC(=O)O)C(=O)C1)N1CC(=O)NC(=O)C1.
What is the InChIKey of 4-[[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is SWUMZLOXPSAYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O8/c1-10(19-5-12(22)18-13(23)6-19)11(2)20-7-14(24)21(15(25)8-20)9-29-17(28)4-3-16(26)27/h10-11H,3-9H2,1-2H3,(H,26,27)(H,18,22,23).
What are the key properties of 4-[[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid?
4-[[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 412.40 g/mol, XLogP of -2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 14620659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).